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{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
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],
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"formula_full": "Cu2 As2 Pb2 O8",
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{
"id": "jvasp-119357",
"created_at": "2022-09-04T14:38:50.674880Z",
"updated_at": "2022-09-04T14:38:50.674903Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n5.213517 0.123511 3.392153\n1.902529 4.856089 3.391838\n0.175944 0.123868 6.216235\nLi Mn Te O\n2 3 1 8\ndirect\n0.118297 0.118278 0.118328 Li\n0.881702 0.881723 0.881671 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 -0.000000 0.499999 Mn\n0.500002 0.499999 -0.000002 Mn\n0.500001 0.500001 0.500000 Te\n0.267923 0.267933 0.267926 O\n0.247902 0.247909 0.716833 O\n0.247862 0.716806 0.247869 O\n0.716810 0.247855 0.247872 O\n0.283189 0.752146 0.752128 O\n0.752137 0.283196 0.752130 O\n0.752098 0.752091 0.283167 O\n0.732075 0.732067 0.732074 O\n",
"nsites": 14,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.753777400991895,
"density_atomic": 0.09228616851064435,
"volume": 151.70203970907332,
"volume_molar": 6.525507405051064,
"formula_full": "Li2 Mn3 Te1 O8",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nb-Se-Sn",
"density": 6.790761419278295,
"density_atomic": 0.04712474901312188,
"volume": 297.0838103795885,
"volume_molar": 12.779146597307365,
"formula_full": "Nb5 Sn1 Se8",
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"formula_anonymous": "AB5C8",
"energy_above_hull": 3.389258973809524,
"spacegroup": 12
},
{
"id": "jvasp-122103",
"created_at": "2022-09-04T14:38:55.468359Z",
"updated_at": "2022-09-04T14:38:55.468382Z",
"structure_string": "Rb3 Ho1 V2 O8\n1.0\n6.003630 0.000000 0.000000\n-3.001815 5.199296 0.000000\n-0.000000 -0.000000 7.818062\nRb Ho V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.693014 Rb\n0.666667 0.333334 0.306986 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.252978 V\n0.666667 0.333334 0.747022 V\n0.333333 0.666667 0.039100 O\n0.666667 0.333334 0.960900 O\n0.174706 0.825294 0.329927 O\n0.825293 0.174707 0.670072 O\n0.174707 0.349414 0.329927 O\n0.825293 0.650587 0.670072 O\n0.650586 0.825294 0.329927 O\n0.349414 0.174707 0.670072 O\n",
"nsites": 14,
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"elements": [
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"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-Rb-V",
"density": 4.431123625238909,
"density_atomic": 0.0573680996003892,
"volume": 244.03806466521021,
"volume_molar": 10.497368401513418,
"formula_full": "Rb3 Ho1 V2 O8",
"formula_reduced": "Rb3HoV2O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O-P",
"density": 3.55191456032565,
"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-122494",
"created_at": "2022-09-04T14:38:54.263029Z",
"updated_at": "2022-09-04T14:38:54.263055Z",
"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.910138 -0.000000 0.000000\n0.000000 3.910138 0.000000\n-0.000000 -0.000000 12.176698\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.790368 Ba\n0.500000 0.500000 0.209632 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.379030 Cu\n0.000000 0.000000 0.620970 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626913 O\n-0.000000 0.500000 0.626913 O\n0.500000 0.000000 0.373087 O\n-0.000000 0.500000 0.373087 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.154421 O\n0.000000 0.000000 0.845579 O\n",
"nsites": 14,
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"elements": [
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"Ca",
"Cu",
"Mo",
"O"
],
"chemical_system": "Ba-Ca-Cu-Mo-O",
"density": 5.938169208562227,
"density_atomic": 0.07519939218297642,
"volume": 186.1717175311067,
"volume_molar": 8.008230632166317,
"formula_full": "Ba2 Ca1 Cu2 Mo1 O8",
"formula_reduced": "Ba2CaCu2MoO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 1.9125390828571427,
"spacegroup": 123
},
{
"id": "jvasp-119102",
"created_at": "2022-09-04T14:38:50.991242Z",
"updated_at": "2022-09-04T14:38:50.991270Z",
"structure_string": "Ga5 Cu1 Se8\n1.0\n5.507931 -0.000000 0.000000\n0.000000 5.507931 0.000000\n-0.000000 -0.000000 11.217505\nGa Cu Se\n5 1 8\ndirect\n-0.000000 0.500000 0.255433 Ga\n0.500000 0.000000 0.744567 Ga\n-0.000000 0.500000 0.744567 Ga\n0.500000 0.000000 0.255433 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.269756 0.269756 0.114750 Se\n0.730244 0.730244 0.114750 Se\n0.269756 0.730244 0.885250 Se\n0.730244 0.269756 0.885250 Se\n0.235657 0.235657 0.615975 Se\n0.764343 0.764343 0.615975 Se\n0.235657 0.764343 0.384025 Se\n0.764343 0.235657 0.384025 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Se",
"density": 5.093428272837436,
"density_atomic": 0.04113909956480641,
"volume": 340.308858193306,
"volume_molar": 14.63848461367834,
"formula_full": "Ga5 Cu1 Se8",
"formula_reduced": "Ga5CuSe8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 0.7101063577380953,
"spacegroup": 111
},
{
"id": "jvasp-121317",
"created_at": "2022-09-04T14:38:53.861263Z",
"updated_at": "2022-09-04T14:38:53.861281Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n4.945751 -0.292182 -3.054218\n-1.631687 4.645050 -3.104058\n0.175405 0.292182 5.810158\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.499999 0.500000 0.499999 Mn\n-0.000001 0.500000 0.499999 Mn\n0.874993 0.124994 0.750000 Ni\n0.125005 0.875006 0.249999 Ni\n0.716800 0.738758 0.978042 O\n0.738750 0.260716 0.021965 O\n0.739285 0.261242 0.478043 O\n0.738749 0.716784 0.478034 O\n0.260714 0.738758 0.521956 O\n0.261249 0.283215 0.521965 O\n0.283199 0.261242 0.021957 O\n0.261248 0.739284 0.978033 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.544776986538232,
"density_atomic": 0.10050432868681831,
"volume": 139.29748283405206,
"volume_molar": 5.991921779573895,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-119395",
"created_at": "2022-09-04T14:38:51.109790Z",
"updated_at": "2022-09-04T14:38:51.109822Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n4.944561 0.055108 2.774325\n1.625868 4.669932 2.774325\n0.023302 0.016757 5.666905\nLi Co O F\n2 4 7 1\ndirect\n0.500179 0.500178 -0.003495 Li\n0.883911 0.883912 0.867341 Li\n0.114621 0.114621 0.134326 Co\n0.492981 0.003000 0.492117 Co\n0.003000 0.492981 0.492117 Co\n0.501669 0.501669 0.506056 Co\n0.737143 0.737143 0.287016 O\n0.752575 0.290544 0.713629 O\n0.290543 0.752575 0.713629 O\n0.717238 0.248018 0.282913 O\n0.250732 0.250732 0.271852 O\n0.248018 0.717238 0.282913 O\n0.259974 0.259975 0.720900 O\n0.746829 0.746829 0.739256 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10778118675935297,
"volume": 129.89279874286703,
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"formula_full": "Li2 Co4 O7 F1",
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"spacegroup": 8
},
{
"id": "jvasp-119410",
"created_at": "2022-09-04T14:38:50.835470Z",
"updated_at": "2022-09-04T14:38:50.835505Z",
"structure_string": "La4 H10\n1.0\n5.097551 -0.009250 -4.645973\n-1.000239 4.998463 -4.645973\n0.007596 0.009250 6.897103\nLa H\n4 10\ndirect\n0.504575 0.004574 0.500000 La\n0.245426 0.245426 -0.000000 La\n0.995426 0.495425 0.500000 La\n0.754574 0.754574 -0.000000 La\n0.605224 0.625000 0.480224 H\n0.144776 0.125000 0.519776 H\n0.605225 0.125000 0.980225 H\n0.144775 0.625000 0.019775 H\n0.375000 0.394775 0.519776 H\n0.875000 0.855224 0.480224 H\n0.875000 0.394775 0.019776 H\n0.375000 0.855224 0.980224 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 14,
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"elements": [
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],
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"volume": 176.11259996722,
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"formula_full": "La4 H10",
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"spacegroup": 141
},
{
"id": "jvasp-119342",
"created_at": "2022-09-04T14:38:50.859401Z",
"updated_at": "2022-09-04T14:38:50.859430Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.052505 0.018464 2.922239\n1.694369 4.759964 2.922239\n0.026070 0.018464 5.836661\nLi Mn Cu O\n2 1 3 8\ndirect\n0.130664 0.130663 0.130664 Li\n0.869338 0.869334 0.869337 Li\n0.500001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500000 Cu\n0.000000 0.499999 0.500000 Cu\n0.500001 0.499999 0.000000 Cu\n0.267869 0.267867 0.267868 O\n0.274854 0.274852 0.717063 O\n0.717064 0.274852 0.274853 O\n0.274854 0.717061 0.274854 O\n0.725148 0.282936 0.725147 O\n0.282938 0.725145 0.725147 O\n0.725148 0.725145 0.282938 O\n0.732133 0.732130 0.732132 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.6072571598292384,
"density_atomic": 0.10025408769266306,
"volume": 139.64517878730413,
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"formula_full": "Li2 Mn1 Cu3 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-120562",
"created_at": "2022-09-04T14:38:51.295965Z",
"updated_at": "2022-09-04T14:38:51.295977Z",
"structure_string": "Sm1 Mg2 Cr3 S8\n1.0\n6.386243 -0.009461 3.846197\n2.178858 6.003619 3.844052\n-0.004288 -0.001525 7.454615\nSm Mg Cr S\n1 2 3 8\ndirect\n0.500003 0.499990 0.500007 Sm\n0.875238 0.875201 0.875208 Mg\n0.124758 0.124804 0.124789 Mg\n0.499998 0.500004 0.000001 Cr\n0.000002 0.500002 0.499996 Cr\n0.499999 -0.000000 0.499999 Cr\n0.737149 0.737229 0.737216 S\n0.241142 0.241210 0.723126 S\n0.241158 0.723127 0.241216 S\n0.723110 0.241168 0.241158 S\n0.758847 0.276873 0.758792 S\n0.276886 0.758834 0.758842 S\n0.262852 0.262774 0.262778 S\n0.758856 0.758788 0.276870 S\n",
"nsites": 14,
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],
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"density": 3.5491545438856584,
"density_atomic": 0.04893536131948258,
"volume": 286.09168549096205,
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"formula_full": "Sm1 Mg2 Cr3 S8",
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}
]
}